5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

C16H22N2O7S — CID 120695944

IUPAC5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESC=CCCOCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H22N2O7S/c1-2-3-10-24-11-8-17-15(19)12-5-4-9-18(12)26(22,23)14-7-6-13(25-14)16(20)21/h2,6-7,12H,1,3-5,8-11H2,(H,17,19)(H,20,21)
InChIKeyJAGWDXWIYVMVHI-UHFFFAOYSA-N
MW386.43 g/mol
LogP0.84
Rot. Bonds10

About 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid

5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (PubChem CID 120695944) has the molecular formula C16H22N2O7S and a molecular weight of 386.43 g/mol. Its IUPAC name is 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
PubChem CID120695944
Molecular FormulaC16H22N2O7S
Molecular Weight386.43 g/mol
Exact Mass386.11
IUPAC Name5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
SMILESC=CCCOCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C16H22N2O7S/c1-2-3-10-24-11-8-17-15(19)12-5-4-9-18(12)26(22,23)14-7-6-13(25-14)16(20)21/h2,6-7,12H,1,3-5,8-11H2,(H,17,19)(H,20,21)
InChIKeyJAGWDXWIYVMVHI-UHFFFAOYSA-N
XLogP0.84
TPSA126.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55650936
5-[2-(cyclohex-3-en-1-ylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119182153
5-[2-(4-ethenylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550136
ethyl 5-[2-(cyclopentylmethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 55653262
5-[2-(spiro[2.5]octan-2-ylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120692317
5-(2-methylpyrrolidin-1-yl)sulfonylfuran-2-carboxylic acid
CID 54882569
5-[2-(3-methylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119184800
5-[4-(3-ethoxypropylcarbamoyl)piperidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 119179323
5-[2-[1-(1-methylpyrazol-4-yl)ethylcarbamoyl]pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid
CID 120550060
(2R)-N-[2-(4-chlorophenyl)ethyl]-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 1442033
1-(4-chlorophenyl)sulfonyl-N-(3-ethoxypropyl)pyrrolidine-2-carboxamide
CID 653737
methyl 5-[(2R)-2-propan-2-ylpyrrolidin-1-yl]sulfonylfuran-2-carboxylate
CID 95760855

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The IUPAC name of 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid (CID 120695944) is 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is C=CCCOCCNC(=O)C1CCCN1S(=O)(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
The InChIKey is JAGWDXWIYVMVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O7S/c1-2-3-10-24-11-8-17-15(19)12-5-4-9-18(12)26(22,23)14-7-6-13(25-14)16(20)21/h2,6-7,12H,1,3-5,8-11H2,(H,17,19)(H,20,21).
What are the key properties of 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid?
5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid has a molecular weight of 386.43 g/mol, XLogP of 0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-but-3-enoxyethylcarbamoyl)pyrrolidin-1-yl]sulfonylfuran-2-carboxylic acid is sourced from PubChem (CID 120695944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).